A density functional theory and grand canonical Monte Carlo simulations study the hydrogen storage on the Li-decorated net-t

被引：6

作者：

Shi, Mingmin ^{[1
,2
]}

Wu, Qiang ^{[3
]}

Huang, Xin ^{[3
]}

Meng, Zhaoshun ^{[3
]}

Wang, Yunhui ^{[3
]}

Yang, Zhihong ^{[3
]}

Hu, Jing ^{[3
]}

Xu, Yi ^{[3
]}

Zhao, Huaihong ^{[3
]}

Yan, Gang ^{[3
]}

机构：

[1] Nanjing Univ Posts & Telecommun, Coll Elect & Opt Engn, Nanjing 210023, Peoples R China

[2] Nanjing Univ Posts & Telecommun, Coll Microelect, Nanjing 210023, Peoples R China

[3] Nanjing Univ Posts & Telecommun, Sch Sci, Informat Phys Res Ctr, New Energy Technol Engn Lab Jiangsu Prov, Nanjing 210023, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2021年 / 46卷 / 42期

基金：

中国国家自然科学基金;

关键词：

Hydrogen storage; First-principles calculations; Net-< sub >< em > T <; em ><; sub >; GCMC simulations; ADSORPTION; GRAPHYNE; CAPACITY;

D O I：

10.1016/j.ijhydene.2021.04.027

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

To find ideal hydrogen storage media, hydrogen storage performance of Li decorated net-t has been investigated by first-principles calculations. Maximum 6 Li atoms are adsorbed on net-t, with the average binding energy of 2.15 eV for per Li atom. Based on 6Li-decorated net-t, up to twenty H2 molecules are adsorbed, with a high H2 storage capacity of 12.52 wt% and an appropriate adsorption energy of 0.21 eV/H2. Finally, H2 uptake performance is measured by GCMC simulations. Our results suggest that Li-decorated net-T may be a promising hydrogen storage medium under realistic conditions. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：21965 / 21972

页数：8

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